110 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.482900 0.000000 0.000000 }, { 0.738437 11.481278 0.000000 }, { 1.179608 5.046184 13.630087 }] Eu 8.262339 10.977370 0.032576 1.383872 Eu 1.958998 0.503908 -0.032576 1.383869 H 9.465575 8.469141 11.447910 0.167849 H 10.358304 8.055257 10.230743 0.153061 H 4.483211 8.922877 12.130777 0.346838 H 3.805458 9.581016 10.931330 0.300691 H 9.679556 13.637621 7.579691 0.104969 H 8.877270 3.095749 6.324360 0.130230 H 3.327630 5.962094 5.377069 0.356776 H 3.058541 4.870716 4.398429 0.318279 H 8.486762 2.596272 3.846411 0.155459 H 8.135711 3.604158 2.689216 0.153995 H 2.050195 8.297389 5.929088 0.110966 H 1.966247 7.352015 7.177604 0.134739 H 7.099993 3.609732 8.258470 0.343650 H 6.831505 4.769067 9.153966 0.349444 H 6.146526 13.674985 10.992665 0.174660 H 7.513373 13.361459 10.307072 0.131234 H 1.715348 10.106170 12.387023 0.129049 H 1.051093 4.494638 0.129486 0.141747 H 1.935370 8.058321 2.182177 0.167849 H 1.042641 8.472205 3.399344 0.153061 H 6.917734 7.604585 1.499310 0.346839 H 7.595487 6.946446 2.698757 0.300692 H 1.721389 2.889841 6.050396 0.104969 H 2.523675 13.431713 7.305727 0.130230 H 8.073315 10.565368 8.253018 0.356777 H 8.342404 11.656746 9.231658 0.318279 H 2.914183 13.931190 9.783676 0.155460 H 3.265234 12.923304 10.940871 0.153995 H 9.350750 8.230073 7.700999 0.110966 H 9.434698 9.175447 6.452483 0.134740 H 4.300952 12.917730 5.371617 0.343650 H 4.569440 11.758395 4.476121 0.349444 H 5.254419 2.852477 2.637422 0.174660 H 3.887572 3.166003 3.323015 0.131234 H 9.685597 6.421292 1.243064 0.129049 H 10.349852 12.032824 13.500601 0.141748 C 9.002967 1.866778 1.984541 0.699078 C 9.352965 5.672865 9.284815 0.125637 C 1.225958 6.909575 11.884073 0.685576 C 9.817364 7.708822 10.957227 -0.384824 C 9.429359 2.824484 7.074015 -0.249097 C 9.928001 5.079806 4.305744 0.115619 C 8.796649 2.969711 3.006797 -0.366529 C 9.697621 4.008031 7.944978 0.218187 C 0.758285 6.756574 5.659212 0.243580 C 1.441291 7.792305 6.490647 -0.241783 C 7.033140 13.315097 11.149411 -0.392292 C 7.741200 14.228325 12.143045 0.651429 C 5.332246 11.665819 12.422461 0.144273 C 3.335076 11.113846 13.093062 0.256438 C 2.063775 10.353993 13.257986 -0.266465 C 2.397978 14.660684 11.645546 0.699078 C 2.047980 10.854597 4.345272 0.125636 C 0.692087 9.617887 1.746014 0.685577 C 1.583581 8.818640 2.672860 -0.384825 C 1.971586 13.702978 6.556072 -0.249097 C 1.472944 11.447656 9.324343 0.115619 C 2.604296 13.557751 10.623290 -0.366531 C 1.703324 12.519431 5.685109 0.218186 C 1.159760 9.770888 7.970875 0.243580 C 9.959654 8.735157 7.139440 -0.241783 C 4.367805 3.212365 2.480676 -0.392293 C 3.659745 2.299137 1.487042 0.651430 C 6.068699 4.861643 1.207626 0.144273 C 8.065869 5.413616 0.537025 0.256438 C 9.337170 6.173469 0.372101 -0.266465 S 0.903237 3.788640 3.238372 0.075730 S 6.854399 11.572037 11.588300 0.108055 S 8.444486 6.791858 10.261138 0.124508 S 10.497708 12.738822 10.391715 0.075733 S 4.546546 4.955425 2.041787 0.108058 S 2.956459 9.735604 3.368949 0.124510 N 4.391436 10.678369 12.344770 0.061430 N 2.425812 7.227150 -0.016356 -0.236685 N 1.399715 5.807870 4.944996 0.149724 N 1.143844 5.671551 9.017666 -0.231773 N 4.891686 12.621713 13.187109 -0.254782 N 8.727043 4.654880 8.634660 0.165329 N 4.533167 9.495511 11.584211 -0.592509 N 2.773584 5.508135 4.901379 -0.652851 N 1.362583 4.582012 8.149429 -0.271016 N 8.964308 6.632508 5.491562 -0.274180 N 8.747996 5.534112 4.605606 -0.296458 N 7.380883 4.298479 8.689180 -0.606012 N 7.009509 5.849093 1.285317 0.061430 N 7.795525 4.254128 0.016356 -0.236685 N 10.001230 10.719592 8.685091 0.149724 N 10.257101 10.855911 4.612421 -0.231772 N 6.509259 3.905749 0.442978 -0.254780 N 2.673902 11.872582 4.995427 0.165329 N 6.867778 7.031951 2.045876 -0.592510 N 8.627361 11.019327 8.728708 -0.652851 N 10.038362 11.945450 5.480658 -0.271016 N 2.436637 9.894954 8.138525 -0.274179 N 2.652949 10.993350 9.024481 -0.296459 N 4.020062 12.228983 4.940907 -0.606011 O 8.019343 1.141083 1.726932 -0.604653 O 10.218203 6.015344 12.613283 -0.656160 O 2.438738 7.196644 11.905881 -0.554930 O 0.684307 1.759781 1.515666 -0.588027 O 8.221614 13.816951 13.208917 -0.578375 O 7.841036 15.446679 11.790025 -0.612705 O 3.381602 15.386379 11.903155 -0.604652 O 1.182742 10.512118 1.016804 -0.656161 O 8.962207 9.330818 1.724206 -0.554932 O 10.716638 14.767681 12.114421 -0.588026 O 3.179331 2.710511 0.421170 -0.578374 O 3.559909 1.080783 1.840062 -0.612704 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Eu 8.262339 10.977370 0.032576 1.383872 196.147653 0.57510424E+04 0.23281348E+06 23.597953 21.721351 0.428196 1.836422 0.998539 93.021857 251.351005 0.491797 0.307651 -1.271331 0.023923 0.009607 0.004245 0.026127 -0.090458 -0.112417 -0.002822 0.097785 -0.096744 -0.137848 -0.029804 0.167652 25.354622 23.964374 5.135856 3.628164 29.432354 5.646358 22.667138 0.008504 2 Eu 1.958998 0.503908 -0.032576 1.383869 196.147726 0.57510459E+04 0.23281367E+06 23.597962 21.721361 0.428196 1.836422 0.998539 93.021865 251.351063 0.491797 0.307651 -1.271331 -0.023922 -0.009611 -0.004248 0.026128 -0.090459 -0.112418 -0.002822 0.097786 -0.096746 -0.137849 -0.029804 0.167654 25.354629 23.964382 5.135849 3.628156 29.432360 5.646355 22.667144 0.008511 3 H 9.465575 8.469141 11.447910 0.167849 0.944282 0.69272414E+01 0.66910038E+02 1.711516 1.628336 -1.172885 2.329575 0.997727 3.692417 10.936425 0.441790 1.435354 -0.675410 -0.007259 0.019270 0.010070 0.022922 0.003933 -0.000340 -0.003802 0.004122 -0.051158 -0.017655 0.004513 0.013142 1.763957 1.482554 -0.269103 -0.183496 1.994540 0.431524 1.814776 -0.000226 4 H 10.358304 8.055257 10.230743 0.153061 0.990105 0.76210735E+01 0.75750665E+02 1.796096 1.730235 -1.567677 2.153295 0.990391 3.943754 12.035755 0.418322 1.473076 -0.667845 0.021183 0.008969 -0.016181 0.028125 0.008405 -0.004924 -0.001943 0.004943 0.012584 -0.011000 0.000283 0.010718 1.837648 1.495595 0.124410 -0.232610 1.735847 -0.254391 2.281503 0.001320 5 H 4.483211 8.922877 12.130777 0.346838 0.427225 0.25223147E+01 0.19187719E+02 1.075061 1.039658 -1.282281 2.415764 0.999942 2.441027 6.711636 0.501036 1.606989 -0.647621 0.003196 -0.018963 0.014710 0.024211 0.000356 0.006202 0.007843 -0.026311 0.004931 -0.016336 -0.000496 0.016832 1.089058 0.951323 -0.029072 0.044152 1.219293 -0.189760 1.096557 0.000036 6 H 3.805458 9.581016 10.931330 0.300691 0.807472 0.58135184E+01 0.54443492E+02 1.627191 1.562349 -1.636850 2.189809 0.993348 3.276481 9.967197 0.415385 1.574520 -0.651499 -0.018222 0.001882 -0.021463 0.028218 -0.005584 0.015550 0.008367 -0.018803 0.003862 -0.023670 0.008309 0.015362 1.654113 1.690189 -0.000718 0.446441 1.384806 -0.002509 1.887344 0.000036 7 H 9.679556 13.637621 7.579691 0.104969 1.322193 0.10915078E+02 0.11748791E+03 2.079733 1.991226 -1.652247 2.071592 0.990004 4.391486 13.492081 0.417729 1.362215 -0.687982 -0.007191 -0.021515 0.004500 0.023127 -0.006376 -0.008212 -0.004612 0.007448 -0.049419 -0.020227 0.003794 0.016432 2.121689 1.784772 0.248965 -0.340332 2.413938 -0.427460 2.166357 0.000088 8 H 8.877270 3.095749 6.324360 0.130230 1.124542 0.89277617E+01 0.90995262E+02 1.866827 1.805242 -1.188568 2.320405 0.993144 3.751886 11.060293 0.439006 1.368862 -0.690109 -0.012232 0.006471 -0.027322 0.030627 -0.004647 0.004321 -0.000421 0.016478 0.009809 -0.011130 0.000723 0.010407 1.898368 1.629966 -0.164725 0.312958 1.701860 -0.226508 2.363276 0.000025 9 H 3.327630 5.962094 5.377069 0.356776 0.534811 0.33660927E+01 0.27026965E+02 1.179838 1.151728 -1.128856 2.507497 0.999770 2.253972 6.000302 0.516214 1.477763 -0.673453 0.026650 0.017275 0.019880 0.037468 -0.003327 0.009040 0.026876 0.031746 -0.044414 -0.039975 0.014249 0.025726 1.176723 1.228053 0.107998 0.124430 1.155363 0.160193 1.146753 0.000174 10 H 3.058541 4.870716 4.398429 0.318279 0.618251 0.39037317E+01 0.32995089E+02 1.336766 1.260952 -1.567556 2.232702 0.996408 2.924970 8.371028 0.474448 1.527385 -0.658433 0.014314 -0.016080 -0.011965 0.024630 -0.010933 0.010868 0.020173 0.033103 -0.036068 -0.035555 0.008899 0.026656 1.369948 1.279844 -0.208072 -0.208424 1.460187 0.313590 1.369813 0.000247 11 H 8.486762 2.596272 3.846411 0.155459 1.113579 0.88304804E+01 0.89989706E+02 1.871920 1.809384 -1.308908 2.274352 0.993799 3.721499 11.062815 0.432304 1.390299 -0.685660 -0.013655 -0.013149 0.020459 0.027891 0.005930 -0.003352 -0.000933 0.012427 0.007568 -0.009863 0.000725 0.009138 1.901799 1.516598 0.020468 -0.029597 1.731775 -0.338959 2.457022 0.000327 12 H 8.135711 3.604158 2.689216 0.153995 1.004447 0.76864926E+01 0.76554467E+02 1.810770 1.735372 -1.592691 2.140297 0.990380 3.966964 12.113646 0.418577 1.469224 -0.668369 -0.022934 0.014729 -0.009402 0.028833 0.000013 0.003863 -0.007166 0.007595 -0.025102 -0.012938 0.003699 0.009238 1.851207 1.822796 -0.407609 0.314861 2.001649 -0.302654 1.729175 0.000348 13 H 2.050195 8.297389 5.929088 0.110966 1.357846 0.11172379E+02 0.12057336E+03 2.107200 2.008923 -1.473959 2.162751 0.990477 4.199281 12.784111 0.418975 1.354603 -0.691156 0.009544 0.018701 -0.007869 0.022422 -0.007032 -0.000606 0.000139 -0.006068 -0.015086 -0.005526 -0.004661 0.010186 2.153501 1.844335 0.340172 -0.381898 2.321244 -0.341409 2.294924 0.000541 14 H 1.966247 7.352015 7.177604 0.134739 1.257726 0.10281459E+02 0.10827923E+03 1.996586 1.926405 -1.253296 2.288324 0.993463 3.805168 11.307317 0.429679 1.353542 -0.693831 0.015922 -0.009549 0.025127 0.031242 -0.015082 0.004793 0.001787 0.011456 -0.009734 -0.015925 -0.002242 0.018167 2.029836 1.674082 -0.177624 0.268783 2.087620 -0.313943 2.327805 -0.000004 15 H 7.099993 3.609732 8.258470 0.343650 0.535422 0.33374824E+01 0.26527596E+02 1.136504 1.110137 -1.117142 2.493025 0.999900 2.257406 5.825297 0.556495 1.384732 -0.689974 -0.016368 -0.025404 -0.014121 0.033357 0.012399 -0.007280 0.025444 0.024626 -0.050615 -0.039615 0.013310 0.026305 1.132879 1.084577 0.109625 0.034122 1.226820 0.162071 1.087241 0.000645 16 H 6.831505 4.769067 9.153966 0.349444 0.592616 0.37442903E+01 0.30829416E+02 1.247974 1.200474 -1.215794 2.448228 0.999837 2.377749 6.379321 0.515398 1.443336 -0.678427 -0.026775 0.013026 0.017897 0.034740 0.006130 -0.007824 0.019935 0.030930 -0.071357 -0.037533 0.008611 0.028922 1.257206 1.360568 -0.168084 -0.212855 1.195848 0.133987 1.215201 0.000453 17 H 6.146526 13.674985 10.992665 0.174660 0.981843 0.73638613E+01 0.71840603E+02 1.738138 1.666603 -1.192310 2.348007 0.995310 3.483365 10.190793 0.443866 1.414458 -0.681495 -0.029427 0.015949 -0.004391 0.033758 -0.002394 0.008396 -0.003471 0.007932 -0.007518 -0.008426 -0.003234 0.011660 1.785845 2.452706 -0.120085 0.009942 1.460694 -0.055253 1.444136 0.000253 18 H 7.513373 13.361459 10.307072 0.131234 1.218737 0.95274972E+01 0.98726649E+02 1.943868 1.841849 -1.531647 2.137459 0.993628 4.038165 12.013893 0.442680 1.335244 -0.694220 0.005467 0.005421 -0.020409 0.021813 -0.004107 0.004393 0.004289 -0.010421 0.033021 -0.013426 0.000599 0.012827 1.996786 2.042484 0.005159 -0.600373 1.631234 0.005284 2.316639 0.000642 19 H 1.715348 10.106170 12.387023 0.129049 0.925466 0.71687234E+01 0.69811568E+02 1.684754 1.654277 -1.273319 2.278767 0.991736 3.832124 11.382563 0.439354 1.431547 -0.676117 -0.015715 -0.009974 -0.022394 0.029119 0.001492 0.004516 0.010642 0.006946 0.031435 -0.013466 -0.002976 0.016443 1.706694 1.606344 0.122095 0.210340 1.502897 0.174313 2.010842 0.000599 20 H 1.051093 4.494638 0.129486 0.141747 0.925662 0.70695954E+01 0.68993955E+02 1.714807 1.665599 -1.537997 2.158680 0.990302 3.972183 12.030240 0.426493 1.471559 -0.667707 0.001429 -0.026046 0.013545 0.029392 -0.004656 -0.004068 -0.004415 -0.011781 -0.024584 -0.011854 -0.000188 0.012042 1.747460 1.546894 -0.081197 0.022054 2.019162 -0.383468 1.676323 0.000876 21 H 1.935370 8.058321 2.182177 0.167849 0.944281 0.69272304E+01 0.66909910E+02 1.711515 1.628336 -1.172885 2.329575 0.997727 3.692415 10.936420 0.441790 1.435355 -0.675410 0.007259 -0.019270 -0.010070 0.022922 0.003933 -0.000340 -0.003802 0.004122 -0.051158 -0.017655 0.004513 0.013142 1.763956 1.482553 -0.269103 -0.183496 1.994539 0.431523 1.814775 -0.000226 22 H 1.042641 8.472205 3.399344 0.153061 0.990105 0.76210759E+01 0.75750697E+02 1.796096 1.730235 -1.567677 2.153295 0.990391 3.943755 12.035759 0.418322 1.473076 -0.667845 -0.021183 -0.008969 0.016181 0.028125 0.008405 -0.004924 -0.001943 0.004943 0.012584 -0.011000 0.000283 0.010717 1.837649 1.495595 0.124410 -0.232610 1.735847 -0.254391 2.281504 0.001319 23 H 6.917734 7.604585 1.499310 0.346839 0.427224 0.25223138E+01 0.19187711E+02 1.075060 1.039657 -1.282282 2.415764 0.999942 2.441027 6.711636 0.501036 1.606988 -0.647621 -0.003196 0.018963 -0.014710 0.024211 0.000356 0.006202 0.007843 -0.026311 0.004931 -0.016336 -0.000496 0.016832 1.089057 0.951323 -0.029072 0.044152 1.219292 -0.189760 1.096557 0.000036 24 H 7.595487 6.946446 2.698757 0.300692 0.807473 0.58135296E+01 0.54443618E+02 1.627192 1.562349 -1.636852 2.189807 0.993348 3.276483 9.967202 0.415385 1.574518 -0.651500 0.018222 -0.001882 0.021463 0.028218 -0.005584 0.015550 0.008367 -0.018803 0.003862 -0.023670 0.008309 0.015361 1.654114 1.690190 -0.000718 0.446442 1.384807 -0.002509 1.887345 0.000036 25 H 1.721389 2.889841 6.050396 0.104969 1.322199 0.10915138E+02 0.11748872E+03 2.079738 1.991231 -1.652252 2.071589 0.990004 4.391498 13.492126 0.417728 1.362214 -0.687982 0.007191 0.021515 -0.004500 0.023127 -0.006376 -0.008212 -0.004612 0.007448 -0.049420 -0.020227 0.003794 0.016432 2.121694 1.784776 0.248966 -0.340333 2.413944 -0.427461 2.166363 0.000087 26 H 2.523675 13.431713 7.305727 0.130230 1.124541 0.89277502E+01 0.90995117E+02 1.866826 1.805241 -1.188568 2.320405 0.993144 3.751884 11.060286 0.439006 1.368862 -0.690109 0.012232 -0.006471 0.027322 0.030627 -0.004647 0.004321 -0.000421 0.016478 0.009809 -0.011130 0.000723 0.010407 1.898367 1.629965 -0.164725 0.312958 1.701859 -0.226508 2.363275 0.000026 27 H 8.073315 10.565368 8.253018 0.356777 0.534810 0.33660909E+01 0.27026949E+02 1.179838 1.151728 -1.128858 2.507497 0.999770 2.253971 6.000301 0.516214 1.477764 -0.673453 -0.026649 -0.017275 -0.019880 0.037468 -0.003327 0.009040 0.026876 0.031745 -0.044413 -0.039975 0.014249 0.025726 1.176723 1.228053 0.107998 0.124430 1.155363 0.160193 1.146753 0.000176 28 H 8.342404 11.656746 9.231658 0.318279 0.618249 0.39037181E+01 0.32994955E+02 1.336765 1.260951 -1.567553 2.232704 0.996408 2.924967 8.371025 0.474447 1.527388 -0.658433 -0.014314 0.016080 0.011965 0.024630 -0.010933 0.010868 0.020172 0.033103 -0.036067 -0.035555 0.008899 0.026656 1.369947 1.279843 -0.208072 -0.208424 1.460186 0.313590 1.369812 0.000249 29 H 2.914183 13.931190 9.783676 0.155460 1.113578 0.88304711E+01 0.89989589E+02 1.871919 1.809383 -1.308908 2.274352 0.993799 3.721497 11.062808 0.432304 1.390299 -0.685660 0.013655 0.013149 -0.020459 0.027891 0.005930 -0.003352 -0.000933 0.012427 0.007568 -0.009863 0.000725 0.009138 1.901797 1.516597 0.020468 -0.029597 1.731774 -0.338959 2.457021 0.000329 30 H 3.265234 12.923304 10.940871 0.153995 1.004448 0.76865024E+01 0.76554602E+02 1.810773 1.735374 -1.592696 2.140295 0.990380 3.966968 12.113668 0.418577 1.469226 -0.668368 0.022934 -0.014729 0.009402 0.028833 0.000013 0.003863 -0.007166 0.007595 -0.025102 -0.012938 0.003699 0.009238 1.851209 1.822799 -0.407610 0.314862 2.001652 -0.302655 1.729177 0.000349 31 H 9.350750 8.230073 7.700999 0.110966 1.357847 0.11172390E+02 0.12057351E+03 2.107201 2.008924 -1.473959 2.162751 0.990477 4.199283 12.784118 0.418975 1.354603 -0.691156 -0.009544 -0.018701 0.007869 0.022421 -0.007032 -0.000606 0.000139 -0.006068 -0.015086 -0.005526 -0.004661 0.010187 2.153502 1.844336 0.340172 -0.381898 2.321245 -0.341409 2.294925 0.000542 32 H 9.434698 9.175447 6.452483 0.134740 1.257726 0.10281456E+02 0.10827917E+03 1.996585 1.926404 -1.253296 2.288324 0.993463 3.805167 11.307313 0.429679 1.353541 -0.693831 -0.015922 0.009549 -0.025127 0.031242 -0.015082 0.004793 0.001786 0.011456 -0.009734 -0.015925 -0.002242 0.018167 2.029835 1.674081 -0.177624 0.268783 2.087619 -0.313943 2.327804 -0.000005 33 H 4.300952 12.917730 5.371617 0.343650 0.535423 0.33374910E+01 0.26527683E+02 1.136506 1.110139 -1.117141 2.493025 0.999900 2.257410 5.825311 0.556495 1.384732 -0.689974 0.016368 0.025404 0.014122 0.033357 0.012399 -0.007281 0.025444 0.024626 -0.050615 -0.039615 0.013310 0.026306 1.132881 1.084579 0.109625 0.034122 1.226822 0.162071 1.087242 0.000645 34 H 4.569440 11.758395 4.476121 0.349444 0.592616 0.37442886E+01 0.30829396E+02 1.247973 1.200474 -1.215795 2.448228 0.999837 2.377749 6.379320 0.515398 1.443336 -0.678427 0.026775 -0.013026 -0.017897 0.034741 0.006130 -0.007824 0.019935 0.030930 -0.071358 -0.037533 0.008611 0.028922 1.257205 1.360567 -0.168084 -0.212855 1.195847 0.133987 1.215200 0.000454 35 H 5.254419 2.852477 2.637422 0.174660 0.981845 0.73638724E+01 0.71840732E+02 1.738139 1.666604 -1.192309 2.348007 0.995310 3.483366 10.190794 0.443866 1.414457 -0.681495 0.029426 -0.015949 0.004391 0.033757 -0.002394 0.008396 -0.003471 0.007932 -0.007518 -0.008426 -0.003234 0.011660 1.785846 2.452708 -0.120085 0.009942 1.460694 -0.055253 1.444136 0.000252 36 H 3.887572 3.166003 3.323015 0.131234 1.218739 0.95275208E+01 0.98726942E+02 1.943870 1.841850 -1.531650 2.137457 0.993628 4.038168 12.013900 0.442680 1.335242 -0.694221 -0.005466 -0.005421 0.020409 0.021812 -0.004107 0.004393 0.004289 -0.010421 0.033021 -0.013426 0.000599 0.012827 1.996787 2.042486 0.005159 -0.600374 1.631235 0.005284 2.316642 0.000641 37 H 9.685597 6.421292 1.243064 0.129049 0.925466 0.71687319E+01 0.69811675E+02 1.684755 1.654278 -1.273321 2.278766 0.991736 3.832127 11.382575 0.439354 1.431547 -0.676117 0.015715 0.009974 0.022394 0.029119 0.001493 0.004516 0.010642 0.006946 0.031435 -0.013466 -0.002976 0.016443 1.706696 1.606345 0.122095 0.210340 1.502898 0.174314 2.010843 0.000599 38 H 10.349852 12.032824 13.500601 0.141748 0.925660 0.70695762E+01 0.68993719E+02 1.714805 1.665597 -1.537994 2.158681 0.990302 3.972177 12.030217 0.426493 1.471559 -0.667707 -0.001429 0.026046 -0.013545 0.029392 -0.004656 -0.004068 -0.004415 -0.011781 -0.024584 -0.011854 -0.000188 0.012042 1.747457 1.546892 -0.081197 0.022054 2.019158 -0.383467 1.676320 0.000877 39 C 9.002967 1.866778 1.984541 0.699078 18.604538 0.23229488E+03 0.47806691E+04 6.800429 5.651158 -0.327209 1.973284 0.998694 21.976941 63.848734 0.577285 0.515545 -0.985355 0.002113 -0.023890 -0.019605 0.030976 -0.027804 0.019206 -0.047756 -0.061836 0.110210 -0.059960 -0.021926 0.081886 7.381605 7.451456 0.810395 -0.263722 8.036871 2.939793 6.656486 -0.000351 40 C 9.352965 5.672865 9.284815 0.125637 29.910807 0.43242070E+03 0.10232225E+05 8.859135 7.288999 -0.195545 1.946349 0.997446 27.785529 82.210750 0.561800 0.460745 -1.029547 0.010230 -0.015006 0.013345 0.022537 0.020087 0.016314 0.008395 -0.016340 0.037401 -0.030044 -0.000676 0.030720 10.018636 7.409863 0.350827 -0.730032 12.320531 5.571756 10.325514 0.013715 41 C 1.225958 6.909575 11.884073 0.685576 19.294791 0.23893418E+03 0.49562331E+04 6.937096 5.711401 -0.486130 1.907883 0.998437 22.556982 65.973527 0.576759 0.511963 -0.986245 0.007735 -0.008783 0.017577 0.021117 -0.020306 -0.007768 0.053758 -0.074259 0.063135 -0.053667 -0.027141 0.080808 7.502789 7.167471 0.546802 1.330610 7.808361 -2.684859 7.532536 0.003530 42 C 9.817364 7.708822 10.957227 -0.384824 33.160840 0.55558789E+03 0.13975158E+05 9.128528 7.897260 -0.590770 1.788464 0.996466 32.985015 100.116181 0.578457 0.420951 -1.054690 -0.054628 -0.042228 -0.007969 0.069505 0.061844 -0.007263 0.021241 0.047340 -0.119335 -0.065020 -0.021387 0.086407 9.963381 7.129541 -0.650412 1.661627 10.858793 -0.012450 11.901808 0.003769 43 C 9.429359 2.824484 7.074015 -0.249097 30.243362 0.44261779E+03 0.10603028E+05 8.735207 7.090566 -0.577376 1.799899 0.996175 31.443114 95.603257 0.600262 0.425955 -1.043190 0.098403 -0.011933 -0.024048 0.101999 -0.029001 -0.016808 0.024500 0.038105 -0.120564 -0.051715 -0.010092 0.061807 10.153843 6.639132 -1.442452 -1.461316 12.258527 3.823341 11.563869 0.000058 44 C 9.928001 5.079806 4.305744 0.115619 30.080538 0.42550131E+03 0.99981609E+04 8.724221 7.115733 -0.074478 1.975424 0.998878 27.725579 80.955235 0.584140 0.446241 -1.040907 -0.006959 0.005251 0.003462 0.009380 0.027379 0.012288 -0.004159 -0.010169 0.009135 -0.033429 0.006105 0.027325 9.965027 7.815560 0.593732 0.927982 11.978793 5.434982 10.100726 0.003033 45 C 8.796649 2.969711 3.006797 -0.366529 30.981603 0.52861033E+03 0.13136139E+05 8.687088 7.652867 -0.549557 1.802712 0.996294 32.655552 98.614623 0.593239 0.415474 -1.057826 0.047919 0.032722 0.013839 0.059653 0.055019 0.001401 -0.002796 0.091846 -0.162621 -0.055132 -0.043638 0.098769 9.420865 7.026161 -0.185698 0.968432 10.822592 2.138113 10.413844 0.001807 46 C 9.697621 4.008031 7.944978 0.218187 29.489596 0.36919098E+03 0.84235728E+04 8.962410 6.810769 -0.291284 1.940269 0.997991 26.027358 76.388138 0.569755 0.471164 -1.020640 0.000284 -0.026473 -0.029034 0.039292 -0.016507 0.003318 0.028052 -0.024919 0.056549 -0.035719 -0.005277 0.040996 10.731014 7.012961 -0.416561 -1.170006 13.867696 7.088518 11.312384 0.001213 47 C 0.758285 6.756574 5.659212 0.243580 30.072205 0.35207239E+03 0.79272643E+04 9.063179 6.634909 -0.173199 1.987256 0.998434 25.291087 73.405645 0.580157 0.468888 -1.023287 0.016053 0.024237 0.024716 0.038157 -0.002246 0.005641 0.016210 -0.043244 0.031963 -0.028322 -0.001671 0.029993 11.342580 7.314880 1.616641 1.319326 15.121719 7.745405 11.591141 0.000500 48 C 1.441291 7.792305 6.490647 -0.241783 30.767768 0.42135759E+03 0.99695759E+04 8.830844 6.894582 -0.544950 1.818026 0.995713 30.866370 93.249167 0.611905 0.423055 -1.045048 -0.090576 0.043701 0.026441 0.103986 -0.033832 -0.010361 0.035548 0.003403 -0.067165 -0.047454 -0.010994 0.058448 10.766707 6.114107 0.496944 -0.031679 14.417687 4.798913 11.768328 0.000397 49 C 7.033140 13.315097 11.149411 -0.392292 32.768285 0.55529637E+03 0.13974347E+05 9.013123 7.874220 -0.556414 1.786616 0.997432 33.612087 102.242839 0.581270 0.418718 -1.055462 -0.002632 -0.049479 0.034878 0.060594 -0.026022 -0.002359 -0.047710 -0.064701 -0.015850 -0.051532 -0.019342 0.070874 9.711768 11.484452 2.749622 -0.402729 9.207666 0.279500 8.443185 0.004971 50 C 7.741200 14.228325 12.143045 0.651429 20.553536 0.25541308E+03 0.53642132E+04 7.121242 5.826217 -0.432403 1.913335 0.998811 22.925828 66.536466 0.585170 0.498381 -0.997139 0.000462 0.011490 0.001649 0.011617 -0.015484 -0.044409 0.018797 0.114799 -0.053025 -0.057759 -0.031056 0.088814 7.674007 6.701615 1.766165 2.281423 8.731491 -0.412514 7.588916 0.004386 51 C 5.332246 11.665819 12.422461 0.144273 33.000346 0.42971403E+03 0.10172301E+05 9.490930 7.276398 -0.305344 1.904123 0.998380 28.107696 83.719229 0.559992 0.462045 -1.026792 0.011527 -0.007406 0.003737 0.014201 0.003321 0.017378 -0.031777 -0.011489 -0.068375 -0.045882 0.010037 0.035846 11.547039 18.380161 3.236201 -3.920411 9.173974 0.118673 7.086984 0.008892 52 C 3.335076 11.113846 13.093062 0.256438 29.686851 0.36104575E+03 0.81996276E+04 8.976515 6.742124 -0.277420 1.934892 0.998522 25.972732 76.285553 0.571231 0.472131 -1.019158 -0.029019 -0.019166 0.003995 0.035006 0.002287 -0.016839 -0.017196 0.028881 -0.021260 -0.028502 -0.000629 0.029131 10.983941 17.221204 4.013707 -3.471431 9.280737 0.134815 6.449883 0.018608 53 C 2.063775 10.353993 13.257986 -0.266465 31.552835 0.48046138E+03 0.11711502E+05 8.969497 7.408953 -0.591483 1.794164 0.996104 31.560056 95.815895 0.586497 0.428437 -1.044930 -0.041015 0.069174 0.041417 0.090458 -0.017075 -0.035604 0.039098 0.023738 -0.086946 -0.060729 -0.002692 0.063421 10.476653 15.000314 1.848378 -2.583978 8.671880 -0.477887 7.757766 0.001245 54 C 2.397978 14.660684 11.645546 0.699078 18.604537 0.23229488E+03 0.47806685E+04 6.800426 5.651155 -0.327207 1.973285 0.998694 21.976934 63.848687 0.577286 0.515544 -0.985355 -0.002113 0.023890 0.019604 0.030976 -0.027804 0.019206 -0.047755 -0.061836 0.110209 -0.059960 -0.021925 0.081885 7.381600 7.451454 0.810393 -0.263722 8.036865 2.939790 6.656481 -0.000349 55 C 2.047980 10.854597 4.345272 0.125636 29.910814 0.43242078E+03 0.10232227E+05 8.859137 7.289000 -0.195544 1.946349 0.997446 27.785530 82.210751 0.561800 0.460745 -1.029547 -0.010230 0.015006 -0.013345 0.022537 0.020087 0.016314 0.008395 -0.016340 0.037401 -0.030045 -0.000676 0.030720 10.018638 7.409864 0.350828 -0.730031 12.320536 5.571759 10.325515 0.013715 56 C 0.692087 9.617887 1.746014 0.685577 19.294779 0.23893400E+03 0.49562288E+04 6.937094 5.711399 -0.486132 1.907882 0.998437 22.556980 65.973531 0.576759 0.511963 -0.986245 -0.007735 0.008783 -0.017577 0.021117 -0.020306 -0.007768 0.053758 -0.074259 0.063135 -0.053667 -0.027141 0.080808 7.502788 7.167470 0.546801 1.330611 7.808359 -2.684858 7.532535 0.003529 57 C 1.583581 8.818640 2.672860 -0.384825 33.160851 0.55558813E+03 0.13975165E+05 9.128531 7.897263 -0.590771 1.788464 0.996466 32.985022 100.116218 0.578456 0.420951 -1.054690 0.054629 0.042228 0.007969 0.069505 0.061844 -0.007263 0.021241 0.047340 -0.119334 -0.065020 -0.021387 0.086407 9.963384 7.129544 -0.650413 1.661629 10.858796 -0.012451 11.901813 0.003768 58 C 1.971586 13.702978 6.556072 -0.249097 30.243354 0.44261762E+03 0.10603023E+05 8.735206 7.090564 -0.577378 1.799899 0.996175 31.443116 95.603270 0.600262 0.425955 -1.043190 -0.098403 0.011932 0.024048 0.101999 -0.029002 -0.016809 0.024501 0.038105 -0.120565 -0.051715 -0.010092 0.061807 10.153841 6.639131 -1.442451 -1.461316 12.258527 3.823338 11.563866 0.000058 59 C 1.472944 11.447656 9.324343 0.115619 30.080459 0.42550009E+03 0.99981246E+04 8.724207 7.115724 -0.074474 1.975426 0.998878 27.725522 80.955025 0.584141 0.446241 -1.040907 0.006959 -0.005253 -0.003463 0.009382 0.027379 0.012288 -0.004161 -0.010170 0.009139 -0.033431 0.006107 0.027324 9.965009 7.815550 0.593730 0.927979 11.978769 5.434969 10.100707 0.003036 60 C 2.604296 13.557751 10.623290 -0.366531 30.981584 0.52860997E+03 0.13136127E+05 8.687081 7.652861 -0.549555 1.802713 0.996294 32.655534 98.614528 0.593240 0.415474 -1.057826 -0.047919 -0.032721 -0.013838 0.059652 0.055019 0.001401 -0.002796 0.091845 -0.162621 -0.055132 -0.043637 0.098769 9.420857 7.026157 -0.185701 0.968431 10.822581 2.138106 10.413833 0.001811 61 C 1.703324 12.519431 5.685109 0.218186 29.489611 0.36919117E+03 0.84235785E+04 8.962414 6.810771 -0.291287 1.940268 0.997991 26.027368 76.388181 0.569755 0.471164 -1.020640 -0.000284 0.026473 0.029034 0.039292 -0.016507 0.003318 0.028053 -0.024918 0.056548 -0.035719 -0.005277 0.040996 10.731018 7.012964 -0.416560 -1.170007 13.867705 7.088521 11.312386 0.001209 62 C 1.159760 9.770888 7.970875 0.243580 30.072140 0.35207158E+03 0.79272414E+04 9.063167 6.634903 -0.173200 1.987257 0.998434 25.291050 73.405515 0.580157 0.468888 -1.023287 -0.016052 -0.024237 -0.024716 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7.762804 6.805161 0.164665 2.070932 0.996119 29.541382 81.398428 0.667699 0.393277 -1.092318 -0.134459 -0.025131 -0.018380 0.138017 0.090563 -0.066226 0.138020 0.241471 -0.409148 -0.264237 0.043809 0.220428 7.977196 11.297777 1.197386 -1.326110 6.415633 0.686491 6.218178 0.047496 99 O 8.019343 1.141083 1.726932 -0.604653 33.417923 0.55134493E+03 0.13336464E+05 8.183955 7.257831 0.386537 2.172837 0.995887 27.996354 73.795231 0.706752 0.358279 -1.139676 0.038527 0.007184 0.007047 0.039819 0.029942 0.045939 -0.029533 -0.031038 -0.009779 -0.074151 0.035047 0.039104 8.744962 9.003683 2.962427 1.801879 10.224387 2.578003 7.006817 0.014956 100 O 10.218203 6.015344 12.613283 -0.656160 45.214252 0.77456251E+03 0.20477533E+05 10.208504 8.767822 -0.259263 1.936776 0.994765 30.420416 84.904832 0.622482 0.372184 -1.124480 0.024486 0.017753 -0.005863 0.030808 0.002133 -0.043960 0.019574 -0.117066 0.083254 -0.089566 0.027250 0.062316 11.125940 7.409695 2.340668 -1.001715 14.408269 -4.436735 11.559855 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-0.107352 0.038163 0.069188 9.167413 8.618801 0.125447 2.989956 8.311512 -2.366329 10.571926 0.028091 104 O 7.841036 15.446679 11.790025 -0.612705 34.292463 0.57696861E+03 0.14096187E+05 8.247225 7.377464 0.496133 2.181778 0.998494 28.733265 75.773573 0.708701 0.353747 -1.144889 -0.002096 -0.035749 -0.010718 0.037380 0.007551 -0.027770 -0.002358 -0.014452 -0.089052 -0.044518 0.014487 0.030032 8.633950 7.016155 1.552954 0.032780 12.177841 -1.762800 6.707854 0.090223 105 O 3.381602 15.386379 11.903155 -0.604652 33.417880 0.55134411E+03 0.13336440E+05 8.183953 7.257830 0.386534 2.172837 0.995887 27.996320 73.795150 0.706752 0.358280 -1.139676 -0.038527 -0.007184 -0.007046 0.039819 0.029941 0.045939 -0.029533 -0.031037 -0.009780 -0.074151 0.035047 0.039104 8.744959 9.003681 2.962425 1.801878 10.224382 2.578001 7.006814 0.014957 106 O 1.182742 10.512118 1.016804 -0.656161 45.214278 0.77456310E+03 0.20477553E+05 10.208509 8.767826 -0.259263 1.936776 0.994765 30.420427 84.904878 0.622482 0.372185 -1.124480 -0.024486 -0.017754 0.005863 0.030808 0.002133 -0.043961 0.019573 -0.117067 0.083254 -0.089566 0.027251 0.062316 11.125945 7.409699 2.340670 -1.001715 14.408275 -4.436737 11.559860 0.020363 107 O 8.962207 9.330818 1.724206 -0.554932 29.452816 0.49035463E+03 0.11506961E+05 7.454718 6.823129 0.538789 2.247869 0.993548 26.783799 69.307878 0.733107 0.356031 -1.142624 0.000491 -0.014162 0.002658 0.014418 0.009514 -0.003085 0.046689 0.074116 -0.083577 -0.072868 0.020528 0.052340 7.690287 9.986318 2.113511 1.279826 7.137608 -0.135590 5.946935 0.046530 108 O 10.716638 14.767681 12.114421 -0.588026 37.642966 0.67730684E+03 0.17251638E+05 8.932573 8.151081 -0.093736 2.024229 0.992315 28.403828 76.877952 0.653710 0.367855 -1.131959 0.024388 0.002006 -0.002314 0.024580 -0.012098 -0.014824 -0.039239 0.047355 0.000275 -0.057097 0.023921 0.033176 9.271825 11.212074 -0.997231 -2.524991 8.103252 1.953162 8.500149 0.018094 109 O 3.179331 2.710511 0.421170 -0.578374 35.924281 0.58913929E+03 0.14498726E+05 8.669371 7.584086 0.244000 2.131759 0.993095 28.025982 74.679505 0.679790 0.366117 -1.132755 -0.006134 0.014397 -0.005560 0.016608 -0.041450 -0.002914 -0.042992 0.111186 0.163181 -0.107355 0.038167 0.069189 9.167368 8.618757 0.125442 2.989939 8.311469 -2.366317 10.571880 0.028089 110 O 3.559909 1.080783 1.840062 -0.612704 34.292400 0.57696728E+03 0.14096139E+05 8.247188 7.377433 0.496147 2.181783 0.998494 28.733320 75.773550 0.708707 0.353745 -1.144892 0.002094 0.035748 0.010715 0.037378 0.007552 -0.027777 -0.002359 -0.014458 -0.089082 -0.044531 0.014492 0.030039 8.633910 7.016123 1.552944 0.032779 12.177784 -1.762790 6.707824 0.090225 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.435634 The total net atomic charge of the unit cell is 0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 16715 The rms potential error without charges in kcal/mol is= 8.80405 The rms potential error with partial charges in kcal/mol is= 2.79274 The RRMSE value at monopole order= 0.31721 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.77780 The RRMSE value at monopole order with cloud penetration is= 0.31551 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.66549 The RRMSE value at dipole order= 0.18917 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.65187 The RRMSE value at dipole order with cloud penetration= 0.18763 ****************************************************** The electron densities and ab initio electrostatic potential were computed in VASP using the PBE functional and projector augmented wave method. See the main text of the journal article for a description of computational details. The atomic charges, dipoles, and quadrupoles were computed with the DDEC6 method as described in (a) T. A. Manz and N. Gabaldon Limas, RSC Adv. 6 (2016) 47771-47801 DOI: 10.1039/c6ra04656h (b) N. Gabaldon Limas and T. A. Manz, RSC Adv. 8 (2018) 2678-2707 DOI: 10.1039/c7ra11829e. For each atom in the material, the electron cloud parameters were fit to the spherically averaged atom-in-material electron density using radial positions for which this density was between 10^-4 and 10^-2 electrons per cubic bohr. The polarizabilities, dispersion coefficients, and quantum Drude oscillator (QDO) parameters were fit using the MCLF method. The magnetic structure of the system was optimized in VASP from the default ferromagnetic initial guess using spin polarization. The atomic spin moments (ASMs) were computed on this optimized magnetic structure using the DDEC6 partition as inputs to the method of T. A. Manz and D. S. Sholl, J. Chem. Theory Comput. 7 (2011) 4146-4164 DOI: 10.1021/ct200539n. The RMSE and RRMSE were computed using a uniform grid with Ewald summation.